USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0545 (180deg=-0.0545) USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= 1.13 (180deg=0.463) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.366 12.063 19.784 1.00 0.00 N ATOM 2 CA GLY A 1 17.304 11.879 18.695 1.00 0.00 C ATOM 3 C GLY A 1 16.650 11.586 17.352 1.00 0.00 C ATOM 4 O GLY A 1 15.432 11.656 17.205 1.00 0.00 O ATOM 0 H3 GLY A 1 16.888 12.258 20.662 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.915 12.777 18.601 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.978 11.059 18.945 1.00 0.00 H new ATOM 8 N GLY A 2 17.444 11.245 16.335 1.00 0.00 N ATOM 9 CA GLY A 2 16.966 11.037 14.983 1.00 0.00 C ATOM 10 C GLY A 2 17.317 12.188 14.052 1.00 0.00 C ATOM 11 O GLY A 2 18.485 12.374 13.716 1.00 0.00 O ATOM 0 H GLY A 2 18.449 11.106 16.438 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.392 10.114 14.589 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.884 10.907 15.001 1.00 0.00 H new ATOM 15 N VAL A 3 16.307 12.981 13.686 1.00 0.00 N ATOM 16 CA VAL A 3 16.441 14.280 13.058 1.00 0.00 C ATOM 17 C VAL A 3 15.263 15.151 13.469 1.00 0.00 C ATOM 18 O VAL A 3 14.233 14.684 13.951 1.00 0.00 O ATOM 19 CB VAL A 3 16.651 14.108 11.557 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.395 13.640 10.829 1.00 0.00 C ATOM 21 CG2 VAL A 3 17.192 15.352 10.856 1.00 0.00 C ATOM 0 H VAL A 3 15.333 12.715 13.830 1.00 0.00 H new ATOM 0 HA VAL A 3 17.329 14.812 13.400 1.00 0.00 H new ATOM 0 HB VAL A 3 17.412 13.330 11.497 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.608 13.536 9.765 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.079 12.678 11.231 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.599 14.371 10.970 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.313 15.147 9.792 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.493 16.178 10.989 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.157 15.621 11.286 1.00 0.00 H new ATOM 31 N GLY A 4 15.386 16.465 13.266 1.00 0.00 N ATOM 32 CA GLY A 4 14.345 17.434 13.544 1.00 0.00 C ATOM 33 C GLY A 4 14.878 18.802 13.942 1.00 0.00 C ATOM 34 O GLY A 4 16.083 19.038 13.887 1.00 0.00 O ATOM 0 H GLY A 4 16.237 16.886 12.894 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.715 17.541 12.661 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.710 17.054 14.344 1.00 0.00 H new ATOM 38 N LYS A 5 14.012 19.720 14.378 1.00 0.00 N ATOM 39 CA LYS A 5 14.348 21.080 14.749 1.00 0.00 C ATOM 40 C LYS A 5 15.228 21.139 15.989 1.00 0.00 C ATOM 41 O LYS A 5 16.444 21.262 15.853 1.00 0.00 O ATOM 42 CB LYS A 5 13.106 21.957 14.880 1.00 0.00 C ATOM 43 CG LYS A 5 12.139 21.884 13.702 1.00 0.00 C ATOM 44 CD LYS A 5 10.746 21.395 14.088 1.00 0.00 C ATOM 45 CE LYS A 5 9.920 20.857 12.923 1.00 0.00 C ATOM 46 NZ LYS A 5 10.389 19.550 12.439 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.018 19.519 14.483 1.00 0.00 H new ATOM 0 HA LYS A 5 14.940 21.492 13.932 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.573 21.672 15.787 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.422 22.992 15.008 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.056 22.872 13.248 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.552 21.219 12.944 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.845 20.612 14.839 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.202 22.217 14.554 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.879 20.771 13.233 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.950 21.574 12.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.580 19.000 12.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.074 19.690 11.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.845 19.034 13.219 1.00 0.00 H new ATOM 60 N ILE A 6 14.638 21.086 17.186 1.00 0.00 N ATOM 61 CA ILE A 6 15.365 21.223 18.432 1.00 0.00 C ATOM 62 C ILE A 6 16.351 20.085 18.649 1.00 0.00 C ATOM 63 O ILE A 6 16.132 18.956 18.214 1.00 0.00 O ATOM 64 CB ILE A 6 14.437 21.387 19.632 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.399 20.276 19.761 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.769 22.758 19.570 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.764 20.235 21.148 1.00 0.00 C ATOM 0 H ILE A 6 13.635 20.946 17.309 1.00 0.00 H new ATOM 0 HA ILE A 6 15.943 22.143 18.345 1.00 0.00 H new ATOM 0 HB ILE A 6 15.052 21.311 20.528 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.621 20.420 19.012 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.870 19.316 19.551 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.105 22.878 20.426 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.532 23.536 19.590 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.192 22.840 18.649 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.032 19.428 21.190 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.537 20.063 21.897 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.268 21.185 21.349 1.00 0.00 H new ATOM 79 N ILE A 7 17.444 20.387 19.353 1.00 0.00 N ATOM 80 CA ILE A 7 18.528 19.483 19.682 1.00 0.00 C ATOM 81 C ILE A 7 18.131 18.288 20.538 1.00 0.00 C ATOM 82 O ILE A 7 17.152 18.355 21.278 1.00 0.00 O ATOM 83 CB ILE A 7 19.644 20.317 20.306 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.005 19.634 20.406 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.287 20.878 21.679 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.657 19.393 19.047 1.00 0.00 C ATOM 0 H ILE A 7 17.597 21.324 19.726 1.00 0.00 H new ATOM 0 HA ILE A 7 18.871 19.007 18.763 1.00 0.00 H new ATOM 0 HB ILE A 7 19.739 21.128 19.584 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.668 20.247 21.017 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.889 18.680 20.921 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.125 21.460 22.063 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.409 21.519 21.593 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.071 20.057 22.363 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.621 18.905 19.188 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.012 18.755 18.442 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.804 20.346 18.540 1.00 0.00 H new ATOM 98 N GLU A 8 18.863 17.175 20.462 1.00 0.00 N ATOM 99 CA GLU A 8 18.739 15.965 21.249 1.00 0.00 C ATOM 100 C GLU A 8 20.050 15.415 21.791 1.00 0.00 C ATOM 101 O GLU A 8 19.997 14.756 22.828 1.00 0.00 O ATOM 102 CB GLU A 8 17.978 14.912 20.448 1.00 0.00 C ATOM 103 CG GLU A 8 17.779 13.589 21.181 1.00 0.00 C ATOM 104 CD GLU A 8 16.475 12.886 20.829 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.563 12.918 21.683 1.00 0.00 O ATOM 0 H GLU A 8 19.623 17.100 19.785 1.00 0.00 H new ATOM 0 HA GLU A 8 18.176 16.236 22.142 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.002 15.314 20.177 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.514 14.722 19.518 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.613 12.926 20.950 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.805 13.771 22.255 1.00 0.00 H new ATOM 112 N TYR A 9 21.227 15.634 21.200 1.00 0.00 N ATOM 113 CA TYR A 9 22.449 14.992 21.641 1.00 0.00 C ATOM 114 C TYR A 9 22.855 15.143 23.099 1.00 0.00 C ATOM 115 O TYR A 9 23.541 14.292 23.662 1.00 0.00 O ATOM 116 CB TYR A 9 23.581 15.360 20.686 1.00 0.00 C ATOM 117 CG TYR A 9 24.543 16.443 21.111 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.061 17.699 21.499 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.918 16.180 21.140 1.00 0.00 C ATOM 120 CE1 TYR A 9 24.958 18.671 21.957 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.827 17.168 21.537 1.00 0.00 C ATOM 122 CZ TYR A 9 26.344 18.418 21.972 1.00 0.00 C ATOM 123 OH TYR A 9 27.226 19.357 22.420 1.00 0.00 O ATOM 0 H TYR A 9 21.351 16.261 20.405 1.00 0.00 H new ATOM 0 HA TYR A 9 22.224 13.926 21.602 1.00 0.00 H new ATOM 0 HB2 TYR A 9 24.160 14.457 20.491 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.134 15.663 19.739 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.004 17.916 21.445 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.281 15.204 20.853 1.00 0.00 H new ATOM 0 HE1 TYR A 9 24.584 19.624 22.302 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.889 16.974 21.510 1.00 0.00 H new ATOM 0 HH TYR A 9 28.138 19.005 22.357 1.00 0.00 H new ATOM 133 N PHE A 10 22.395 16.203 23.768 1.00 0.00 N ATOM 134 CA PHE A 10 22.598 16.445 25.182 1.00 0.00 C ATOM 135 C PHE A 10 21.915 15.440 26.098 1.00 0.00 C ATOM 136 O PHE A 10 22.317 15.321 27.253 1.00 0.00 O ATOM 137 CB PHE A 10 22.090 17.845 25.515 1.00 0.00 C ATOM 138 CG PHE A 10 20.605 18.092 25.636 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.772 17.993 24.515 1.00 0.00 C ATOM 140 CD2 PHE A 10 20.081 18.416 26.893 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.403 18.247 24.657 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.705 18.616 27.056 1.00 0.00 C ATOM 143 CZ PHE A 10 17.884 18.541 25.924 1.00 0.00 C ATOM 0 H PHE A 10 21.852 16.938 23.315 1.00 0.00 H new ATOM 0 HA PHE A 10 23.668 16.341 25.363 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.548 18.142 26.459 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.471 18.521 24.749 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.181 17.724 23.552 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.742 18.512 27.742 1.00 0.00 H new ATOM 0 HE1 PHE A 10 17.752 18.216 23.796 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.287 18.823 28.030 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.823 18.714 26.031 1.00 0.00 H new ATOM 153 N ILE A 11 20.958 14.665 25.583 1.00 0.00 N ATOM 154 CA ILE A 11 20.286 13.549 26.219 1.00 0.00 C ATOM 155 C ILE A 11 20.413 12.259 25.422 1.00 0.00 C ATOM 156 O ILE A 11 20.311 11.188 26.017 1.00 0.00 O ATOM 157 CB ILE A 11 18.820 13.849 26.518 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.005 14.187 25.273 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.748 14.990 27.529 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.515 14.359 25.555 1.00 0.00 C ATOM 0 H ILE A 11 20.612 14.821 24.636 1.00 0.00 H new ATOM 0 HA ILE A 11 20.799 13.402 27.169 1.00 0.00 H new ATOM 0 HB ILE A 11 18.375 12.942 26.928 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.393 15.105 24.832 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.139 13.397 24.534 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.705 15.214 27.751 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.259 14.697 28.446 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.229 15.876 27.113 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.994 14.598 24.628 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.114 13.434 25.968 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.371 15.168 26.271 1.00 0.00 H new ATOM 172 N GLY A 12 20.722 12.352 24.127 1.00 0.00 N ATOM 173 CA GLY A 12 20.917 11.280 23.171 1.00 0.00 C ATOM 174 C GLY A 12 22.354 11.212 22.673 1.00 0.00 C ATOM 175 O GLY A 12 22.572 11.019 21.479 1.00 0.00 O ATOM 0 H GLY A 12 20.852 13.264 23.690 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.648 10.330 23.633 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.246 11.424 22.324 1.00 0.00 H new ATOM 179 N GLY A 13 23.325 11.394 23.571 1.00 0.00 N ATOM 180 CA GLY A 13 24.745 11.193 23.358 1.00 0.00 C ATOM 181 C GLY A 13 25.366 11.970 22.206 1.00 0.00 C ATOM 182 O GLY A 13 25.791 13.111 22.369 1.00 0.00 O ATOM 0 H GLY A 13 23.120 11.704 24.521 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.271 11.460 24.275 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.919 10.130 23.189 1.00 0.00 H new ATOM 186 N GLY A 14 25.475 11.325 21.042 1.00 0.00 N ATOM 187 CA GLY A 14 26.096 11.825 19.833 1.00 0.00 C ATOM 188 C GLY A 14 25.154 11.802 18.638 1.00 0.00 C ATOM 189 O GLY A 14 25.581 12.085 17.521 1.00 0.00 O ATOM 0 H GLY A 14 25.106 10.382 20.921 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.439 12.846 20.001 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.978 11.225 19.607 1.00 0.00 H new ATOM 193 N VAL A 15 23.890 11.406 18.809 1.00 0.00 N ATOM 194 CA VAL A 15 22.882 11.322 17.771 1.00 0.00 C ATOM 195 C VAL A 15 22.698 12.613 16.985 1.00 0.00 C ATOM 196 O VAL A 15 23.018 12.631 15.799 1.00 0.00 O ATOM 197 CB VAL A 15 21.577 10.751 18.319 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.431 10.911 17.325 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.693 9.270 18.668 1.00 0.00 C ATOM 0 H VAL A 15 23.534 11.124 19.722 1.00 0.00 H new ATOM 0 HA VAL A 15 23.254 10.616 17.029 1.00 0.00 H new ATOM 0 HB VAL A 15 21.369 11.320 19.225 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.519 10.493 17.751 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.280 11.969 17.111 1.00 0.00 H new ATOM 0 HG13 VAL A 15 20.674 10.386 16.401 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.739 8.911 19.054 1.00 0.00 H new ATOM 0 HG22 VAL A 15 21.959 8.705 17.774 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.465 9.134 19.426 1.00 0.00 H new ATOM 209 N GLY A 16 22.201 13.684 17.609 1.00 0.00 N ATOM 210 CA GLY A 16 21.906 14.934 16.938 1.00 0.00 C ATOM 211 C GLY A 16 20.671 15.655 17.458 1.00 0.00 C ATOM 212 O GLY A 16 20.737 16.213 18.551 1.00 0.00 O ATOM 0 H GLY A 16 21.993 13.698 18.607 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.766 15.596 17.037 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.775 14.738 15.874 1.00 0.00 H new ATOM 216 N ARG A 17 19.584 15.728 16.687 1.00 0.00 N ATOM 217 CA ARG A 17 18.420 16.576 16.844 1.00 0.00 C ATOM 218 C ARG A 17 17.149 15.743 16.773 1.00 0.00 C ATOM 219 O ARG A 17 17.206 14.576 16.391 1.00 0.00 O ATOM 220 CB ARG A 17 18.394 17.650 15.760 1.00 0.00 C ATOM 221 CG ARG A 17 19.687 18.443 15.593 1.00 0.00 C ATOM 222 CD ARG A 17 19.525 19.715 14.765 1.00 0.00 C ATOM 223 NE ARG A 17 18.730 19.514 13.554 1.00 0.00 N ATOM 224 CZ ARG A 17 19.153 18.993 12.394 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.434 18.736 12.093 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 18.268 18.671 11.442 1.00 0.00 N ATOM 0 H ARG A 17 19.497 15.135 15.861 1.00 0.00 H new ATOM 0 HA ARG A 17 18.475 17.060 17.819 1.00 0.00 H new ATOM 0 HB2 ARG A 17 18.153 17.176 14.808 1.00 0.00 H new ATOM 0 HB3 ARG A 17 17.586 18.347 15.982 1.00 0.00 H new ATOM 0 HG2 ARG A 17 20.070 18.708 16.579 1.00 0.00 H new ATOM 0 HG3 ARG A 17 20.435 17.806 15.121 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.054 20.483 15.378 1.00 0.00 H new ATOM 0 HD3 ARG A 17 20.511 20.089 14.488 1.00 0.00 H new ATOM 0 HE ARG A 17 17.752 19.800 13.597 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.168 18.939 12.772 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.675 18.338 11.185 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.272 18.822 11.600 1.00 0.00 H new ATOM 0 HH22 ARG A 17 18.590 18.274 10.559 1.00 0.00 H new ATOM 240 N TYR A 18 16.007 16.322 17.152 1.00 0.00 N ATOM 241 CA TYR A 18 14.765 15.577 17.144 1.00 0.00 C ATOM 242 C TYR A 18 13.470 16.349 16.931 1.00 0.00 C ATOM 243 O TYR A 18 12.483 15.654 16.700 1.00 0.00 O ATOM 244 CB TYR A 18 14.659 14.701 18.390 1.00 0.00 C ATOM 245 CG TYR A 18 14.119 15.250 19.689 1.00 0.00 C ATOM 246 CD1 TYR A 18 14.548 16.462 20.242 1.00 0.00 C ATOM 247 CD2 TYR A 18 13.241 14.444 20.423 1.00 0.00 C ATOM 248 CE1 TYR A 18 14.179 16.832 21.541 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.768 14.853 21.676 1.00 0.00 C ATOM 250 CZ TYR A 18 13.239 16.053 22.245 1.00 0.00 C ATOM 251 OH TYR A 18 12.894 16.367 23.527 1.00 0.00 O ATOM 0 H TYR A 18 15.925 17.290 17.462 1.00 0.00 H new ATOM 0 HA TYR A 18 14.848 14.980 16.236 1.00 0.00 H new ATOM 0 HB2 TYR A 18 14.040 13.844 18.125 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.659 14.320 18.597 1.00 0.00 H new ATOM 0 HD1 TYR A 18 15.173 17.122 19.658 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.924 13.494 20.018 1.00 0.00 H new ATOM 0 HE1 TYR A 18 14.612 17.708 22.000 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.044 14.250 22.205 1.00 0.00 H new ATOM 0 HH TYR A 18 12.233 15.723 23.855 1.00 0.00 H new ATOM 261 N GLY A 19 13.479 17.681 17.010 1.00 0.00 N ATOM 262 CA GLY A 19 12.278 18.485 16.905 1.00 0.00 C ATOM 263 C GLY A 19 11.288 18.098 15.816 1.00 0.00 C ATOM 264 O GLY A 19 11.636 18.214 14.621 1.00 0.00 O ATOM 265 OXT GLY A 19 10.126 17.802 16.170 1.00 0.00 O ATOM 0 H GLY A 19 14.329 18.227 17.150 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.760 18.449 17.863 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.575 19.521 16.742 1.00 0.00 H new